Detailed information for compound 1091165

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.967 | Formula: C21H33ClN4
  • H donors: 1 H acceptors: 1 LogP: 4.69 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCNc1ccnc2c1ccc(c2)Cl)CCCCN(CC)CC
  • InChi: 1S/C21H33ClN4/c1-4-25(5-2)14-7-8-15-26(6-3)16-13-24-20-11-12-23-21-17-18(22)9-10-19(20)21/h9-12,17H,4-8,13-16H2,1-3H3,(H,23,24)
  • InChiKey: RWLZYGUHXMAXNF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum chromodomain-helicase-DNA-binding protein 1 homolog, putative 0.00297536 0 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0308457 0.516204 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.00297536 0 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.00620855 0.0598841 0.0598841
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.00297536 0 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.0165437 0.251308 0.486838
Trichomonas vaginalis chromobox protein, putative 0.00297536 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.00297536 0 0.5
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.00297536 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.00297536 0 0.5
Trichomonas vaginalis Heterochromatin protein, putative 0.00297536 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.00297536 0 0.5
Schistosoma mansoni chromobox protein 0.0569662 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.00297536 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.00297536 0 0.5
Onchocerca volvulus 0.00297536 0 0.5
Schistosoma mansoni integrin alpha-ps 0.00353306 0.0103296 0.0103296
Plasmodium vivax hypothetical protein, conserved 0.00297536 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.00297536 0 0.5
Echinococcus multilocularis chromobox protein 2 0.0569662 1 1
Echinococcus multilocularis integrin alpha 3 0.0130106 0.18587 0.18587
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Echinococcus granulosus integrin alpha ps 0.00325266 0.00513606 0.00513606
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.00297536 0 0.5
Entamoeba histolytica hypothetical protein 0.00297536 0 0.5
Onchocerca volvulus 0.00297536 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00325266 0.00513606 0.00994967
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.00297536 0 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.0247404 0.403124 0.780939
Entamoeba histolytica hypothetical protein 0.00297536 0 0.5
Echinococcus granulosus Mastin 0.00620855 0.0598841 0.0598841
Echinococcus multilocularis integrin alpha ps 0.00678572 0.0705741 0.0705741
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.00297536 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Echinococcus multilocularis integrin alpha ps 0.00678572 0.0705741 0.0705741
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.00297536 0 0.5
Echinococcus multilocularis enteropeptidase 0.00620855 0.0598841 0.0598841
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.00297536 0 0.5
Echinococcus granulosus integrin alpha 3 0.0130106 0.18587 0.18587
Echinococcus multilocularis glycoprotein Antigen 5 0.00620855 0.0598841 0.0598841
Echinococcus granulosus enteropeptidase 0.00620855 0.0598841 0.0598841
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.00297536 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.00297536 0 0.5
Echinococcus multilocularis Mastin 0.00620855 0.0598841 0.0598841
Schistosoma mansoni hypothetical protein 0.00325266 0.00513606 0.00513606
Loa Loa (eye worm) integrin beta-2 0.0308457 0.516204 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0114494 0.156952 0.304051
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.00297536 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.00297536 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00463201 0.0306839 0.0594415
Loa Loa (eye worm) kelch domain-containing protein family protein 0.00463201 0.0306839 0.0594415
Trichomonas vaginalis chromobox protein, putative 0.00297536 0 0.5
Echinococcus granulosus integrin alpha ps 0.00678572 0.0705741 0.0705741
Entamoeba histolytica hypothetical protein 0.00297536 0 0.5
Trichomonas vaginalis chromobox protein, putative 0.00297536 0 0.5
Echinococcus multilocularis integrin beta 2 0.022944 0.369852 0.369852
Toxoplasma gondii PAN domain-containing protein 0.0295198 0.491647 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.00297536 0 0.5
Trichomonas vaginalis hypothetical protein 0.00297536 0 0.5
Onchocerca volvulus 0.00297536 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0114494 0.156952 0.304051
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.00297536 0 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.00297536 0 0.5
Schistosoma mansoni integrin alpha-ps 0.00678572 0.0705741 0.0705741
Echinococcus granulosus integrin beta 2 0.022944 0.369852 0.369852
Schistosoma mansoni integrin alpha 0.0165437 0.251308 0.251308
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.00297536 0 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.00297536 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Toxoplasma gondii PAN domain-containing protein 0.0295198 0.491647 1
Echinococcus granulosus chromobox protein 2 0.0569662 1 1
Loa Loa (eye worm) hypothetical protein 0.00975798 0.125625 0.243363
Schistosoma mansoni integrin beta subunit 0.018312 0.28406 0.28406
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Loa Loa (eye worm) hypothetical protein 0.00353306 0.0103296 0.0200106
Brugia malayi Kelch motif family protein 0.00463201 0.0306839 0.0594415
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Plasmodium vivax heterochromatin protein 1, putative 0.00297536 0 0.5
Echinococcus multilocularis integrin alpha ps 0.00325266 0.00513606 0.00513606
Brugia malayi hypothetical protein 0.00463201 0.0306839 0.0594415
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Echinococcus multilocularis fibrillin 1 0.00401464 0.0192492 0.0192492
Plasmodium falciparum heterochromatin protein 1 0.00297536 0 0.5
Loa Loa (eye worm) hypothetical protein 0.013291 0.191063 0.370131
Trichomonas vaginalis conserved hypothetical protein 0.00297536 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.00620855 0.0598841 0.0598841
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.00297536 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.1 nM Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum HB3 assessed as SYBR Green 1 fluorescence emission after 72 hrs ChEMBL. 19703776
IC50 (functional) = 36.2 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 assessed as SYBR Green 1 fluorescence emission after 72 hrs ChEMBL. 19703776

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 19703776

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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